3-propan-2-yl-5-(pyridin-4-ylsulfanylmethyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid

C13H14F3N3O3S — CID 154890510

IUPAC3-propan-2-yl-5-(pyridin-4-ylsulfanylmethyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
SMILESCC(C)c1noc(CSc2ccncc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H13N3OS.C2HF3O2/c1-8(2)11-13-10(15-14-11)7-16-9-3-5-12-6-4-9;3-2(4,5)1(6)7/h3-6,8H,7H2,1-2H3;(H,6,7)
InChIKeyBZRUWBYDVORHTG-UHFFFAOYSA-N
MW349.33 g/mol
LogP3.51
Rot. Bonds4

About 3-propan-2-yl-5-(pyridin-4-ylsulfanylmethyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid

3-propan-2-yl-5-(pyridin-4-ylsulfanylmethyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid (PubChem CID 154890510) has the molecular formula C13H14F3N3O3S and a molecular weight of 349.33 g/mol. Its IUPAC name is 3-propan-2-yl-5-(pyridin-4-ylsulfanylmethyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-propan-2-yl-5-(pyridin-4-ylsulfanylmethyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
PubChem CID154890510
Molecular FormulaC13H14F3N3O3S
Molecular Weight349.33 g/mol
Exact Mass349.07
IUPAC Name3-propan-2-yl-5-(pyridin-4-ylsulfanylmethyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
SMILESCC(C)c1noc(CSc2ccncc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H13N3OS.C2HF3O2/c1-8(2)11-13-10(15-14-11)7-16-9-3-5-12-6-4-9;3-2(4,5)1(6)7/h3-6,8H,7H2,1-2H3;(H,6,7)
InChIKeyBZRUWBYDVORHTG-UHFFFAOYSA-N
XLogP3.51
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-propan-2-yl-5-(pyridin-4-ylsulfanylmethyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]phenyl]methanol
CID 113371993
(2S)-2-amino-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid
CID 107773392
3-(chloromethyl)-5-(pyridin-4-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 56686859
4-methyl-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 79140869
1-(4-methylphenyl)-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]propan-2-amine;2,2,2-trifluoroacetic acid
CID 154885324
2-amino-2-[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]ethanol
CID 104633193
3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methoxy]pyridine-4-carboxylic acid
CID 81445973
1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642891
N-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methanamine;bis(2,2,2-trifluoroacetic acid)
CID 75530724
2-methyl-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propan-1-ol
CID 66103555
3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propan-1-ol
CID 66114960
4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoic acid
CID 61497202

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-5-(pyridin-4-ylsulfanylmethyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-propan-2-yl-5-(pyridin-4-ylsulfanylmethyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid (CID 154890510) is 3-propan-2-yl-5-(pyridin-4-ylsulfanylmethyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-propan-2-yl-5-(pyridin-4-ylsulfanylmethyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-propan-2-yl-5-(pyridin-4-ylsulfanylmethyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid is CC(C)c1noc(CSc2ccncc2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-propan-2-yl-5-(pyridin-4-ylsulfanylmethyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
The InChIKey is BZRUWBYDVORHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS.C2HF3O2/c1-8(2)11-13-10(15-14-11)7-16-9-3-5-12-6-4-9;3-2(4,5)1(6)7/h3-6,8H,7H2,1-2H3;(H,6,7).
What are the key properties of 3-propan-2-yl-5-(pyridin-4-ylsulfanylmethyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
3-propan-2-yl-5-(pyridin-4-ylsulfanylmethyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid has a molecular weight of 349.33 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-5-(pyridin-4-ylsulfanylmethyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154890510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).